3-[3-(5-methoxy-2-nitroanilino)propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione

C17H22N4O5 — CID 91643459

IUPAC3-[3-(5-methoxy-2-nitroanilino)propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESCOc1ccc([N+](=O)[O-])c(NCCCN2C(=O)NC3(CCCC3)C2=O)c1
InChIInChI=1S/C17H22N4O5/c1-26-12-5-6-14(21(24)25)13(11-12)18-9-4-10-20-15(22)17(19-16(20)23)7-2-3-8-17/h5-6,11,18H,2-4,7-10H2,1H3,(H,19,23)
InChIKeyYLFQJDJLWFKLDL-UHFFFAOYSA-N
MW362.39 g/mol
LogP2.27
Rot. Bonds7

About 3-[3-(5-methoxy-2-nitroanilino)propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione

3-[3-(5-methoxy-2-nitroanilino)propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione (PubChem CID 91643459) has the molecular formula C17H22N4O5 and a molecular weight of 362.39 g/mol. Its IUPAC name is 3-[3-(5-methoxy-2-nitroanilino)propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name3-[3-(5-methoxy-2-nitroanilino)propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
PubChem CID91643459
Molecular FormulaC17H22N4O5
Molecular Weight362.39 g/mol
Exact Mass362.16
IUPAC Name3-[3-(5-methoxy-2-nitroanilino)propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESCOc1ccc([N+](=O)[O-])c(NCCCN2C(=O)NC3(CCCC3)C2=O)c1
InChIInChI=1S/C17H22N4O5/c1-26-12-5-6-14(21(24)25)13(11-12)18-9-4-10-20-15(22)17(19-16(20)23)7-2-3-8-17/h5-6,11,18H,2-4,7-10H2,1H3,(H,19,23)
InChIKeyYLFQJDJLWFKLDL-UHFFFAOYSA-N
XLogP2.27
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[3-(5-methoxy-2-nitroanilino)propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propylamino]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 26441552
5-methoxy-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 79035630
[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanoate
CID 55444076
5-methoxy-2-nitro-N-(3-pyrazol-1-ylpropyl)aniline
CID 115657029
5-(5-methoxy-2-nitroanilino)pentan-1-ol
CID 107302413
N-(2-cyclopentylethyl)-5-methoxy-2-nitroaniline
CID 79034338
3-[3-(3-methoxyphenoxy)propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 100677822
5-methoxy-N-(5-methylhexyl)-2-nitroaniline
CID 115326188
5-methoxy-2-nitro-N-(4,4,4-trifluorobutyl)aniline
CID 79040625
4-methoxy-2-nitro-N-(3-pyrrolidin-1-ylpropyl)aniline
CID 60666961
5-methoxy-N-(5-methylsulfanylpentyl)-2-nitroaniline
CID 104925560
N-[(1-ethylcyclopropyl)methyl]-5-methoxy-2-nitroaniline
CID 103736861

Frequently Asked Questions

What is the IUPAC name of 3-[3-(5-methoxy-2-nitroanilino)propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 3-[3-(5-methoxy-2-nitroanilino)propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione (CID 91643459) is 3-[3-(5-methoxy-2-nitroanilino)propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 3-[3-(5-methoxy-2-nitroanilino)propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 3-[3-(5-methoxy-2-nitroanilino)propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione is COc1ccc([N+](=O)[O-])c(NCCCN2C(=O)NC3(CCCC3)C2=O)c1.
What is the InChIKey of 3-[3-(5-methoxy-2-nitroanilino)propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
The InChIKey is YLFQJDJLWFKLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O5/c1-26-12-5-6-14(21(24)25)13(11-12)18-9-4-10-20-15(22)17(19-16(20)23)7-2-3-8-17/h5-6,11,18H,2-4,7-10H2,1H3,(H,19,23).
What are the key properties of 3-[3-(5-methoxy-2-nitroanilino)propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione?
3-[3-(5-methoxy-2-nitroanilino)propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione has a molecular weight of 362.39 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(5-methoxy-2-nitroanilino)propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 91643459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).